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Showing 1 to 5 of 5 for “"phase stabilities"”.
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Thermodynamic properties of intermetallics
In this dissertation, intermetallic phases Fe2Al5, Fe5Al8, Al3FeSi2 have been studied using density functional theory (DFT). The theoretical methods allow for parameter-free predictions without any experimental input of thermodynamical data like specific heat or phase stabilities. Such information …
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Hubbard-corrected density functional theory : sensitivity to projection-space and renormalization of Coulomb interaction.
… of electronic structure, lattice properties, and phase stability in transition-metal oxides and related correlated materials. However, despite its conceptual simplicity and broad applicability, the predictive reliability of DFT+U calculations is known to depend sensitively on methodological …
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Fluid-rock interaction on alpine-type ultramafic rocks from the Norwegian Caledonides
Alpine-type ultramafic rocks are tectonically emplaced from mantle into the crust. Their petrological and structural alterations occur during their path from deep-seated sources to their crustal emplacement. Therefore, these rocks are suitable for the study of fluid-rock interaction during the syn- …
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First principle study of Nax[TiyZnzMnw]O2 as a cathode material for sodium-ion batteries
… used to investigate the NaxMnTiO2 and NaxMnZnO2 phase stabilities. The method determines stable multi-component crystal structures and ranks metastable structures by the enthalpy of formation while maintaining the predictive power and accuracy of first-principles density functional methods. The …
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Synthesis and Characterization of Heusler Compounds with Non-Collinear Magnetic Structure - From Spin Glasses to Spin Reorientation
… instead of antiferromagnetic order. The magnetic phase diagram was found to be similar to Au1−xFex and thus hinted on a Heisenberg-like spin glass with considerable anisotropy. Contrary to synthesis route and heat treatment, changing the composition allowed to tune the spin glass state …